Evolution of Framework Al Arrangements in CHA Zeolites during Crystallization in the Presence of Organic and Inorganic Structure-Directing Agents

S Lee, CT Nimlos, ER Kipp, Y Wang, X Gao… - Crystal Growth & …, 2022 - ACS Publications
The arrangement of Al heteroatoms in zeolite frameworks influences turnover rates of
Brønsted acid-catalyzed reactions and the speciation of exchanged metal cations and …

Construction and Sampling of Alloy Cluster Expansions—A Tutorial

P Ekborg-Tanner, P Rosander, E Fransson, P Erhart - PRX Energy, 2024 - APS
Crystalline alloys and related mixed systems make up a large family of materials with high
tunability that have been proposed as the solution to a large number of energy-related …

Developing quantitative synthesis-structure-function relations for framework aluminum arrangement effects in zeolite acid catalysis

EE Bickel, CT Nimlos, R Gounder - Journal of Catalysis, 2021 - Elsevier
Aluminosilicate zeolites have long been recognized to behave as a catalytically diverse
suite of solid Brønsted acids [1],[2],[3], in part because their framework topologies possess a …

Trends in the Reactivity of Proximate Aluminum Sites in H-SSZ-13

AT Smith, PN Plessow, F Studt - The Journal of Physical Chemistry …, 2021 - ACS Publications
The reactivity of acidic zeolites with close Al-pairs was investigated using density functional
theory. Different spatial distances and relative orientations of the two Al atoms were …

Investigating the Composition of the Metal Dimer Site in Chabazite for Direct Methane-to-Methanol Conversion

U Engedahl, A Boje, H Ström… - The Journal of …, 2024 - ACS Publications
Methanol is a liquid energy carrier that has the potential to reduce the use of fossil fuels.
Industrial production of methanol is currently a multistep high-temperature/high-pressure …

A machine learning approach for dynamical modelling of Al distributions in zeolites via 23 Na/27 Al solid-state NMR

C Lei, C Bornes, O Bengtsson, A Erlebach… - Faraday …, 2025 - pubs.rsc.org
One of the main limitations in supporting experimental characterization of Al siting/pairing
via modelling is the high computational cost of ab initio calculations. For this reason, most …

Study of the pH effects on water–oil–illite interfaces by molecular dynamics

A Arboleda-Lamus, L Muñoz-Rugeles… - Physical Chemistry …, 2025 - pubs.rsc.org
Illite mineral is present in shale rocks, and its wettability behavior is significant for the oil and
gas industry. In this work, the pH effects on the affinity between the (001) and (010) …

Boron oxide influencing phase transformations in Eu and Dy co‐doped Sr4Al14O25 exhibiting persistent luminescence

S Khabbaz Abkenar, A Cosgun Ergene… - Journal of the …, 2024 - Wiley Online Library
The addition of boron oxide is well‐known to dramatically extend the afterglow persistence
(PersiL) from minutes to hours in Sr4Al14O25 (S4A7) co‐doped with 1 at% Eu and 1 at% Dy …

[PDF][PDF] COST Action 18234: Virtual Mobility Grant Report

S Duman, F Libisch - 2024 - comp-h2o-split.eu
The continued combustion of fossil fuels to satisfy a growing energy demand have led the
world to the brink of a climate crisis. Instead of transfering carbon from the lithosphere into …

Selective Oxidation of Methane into Methanol using Sub-nanometre Copper Clusters: A Computational Study

M Gallego Rodríguez - 2024 - riunet.upv.es
[ES] Se investigó la reacción de metano a metanol (MTM) en zeolitas y zeotipos utilizando
clústeres subnanométricos de cobre soportados usando como oxidante O2 y sin la …